6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-ethylpyridine-3-carboxamide

• ChemBase ID: 461941
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: N1(c2ncc(C(=O)NCC)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H23N5O/c1-5-19-16(24)12-6-7-15(20-8-12)23-10-13-9-21-17(18(2,3)4)22-14(13)11-23/h6-9H,5,10-11H2,1-4H3,(H,19,24)
• InChIKey: IALYKHVTICJFOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-ethylpyridine-3-carboxamide
• Synonyms: 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-ethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8590765
• LogD (pH = 7.4): 2.9298778
• Log P: 2.9308634
• Molar Refractivity: 95.003 cm^3
• Polarizability: 35.12875 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.73
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4